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Information card for entry 7154766
Preview
| Coordinates | 7154766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 Cl N O2 S |
|---|---|
| Calculated formula | C23 H22 Cl N O2 S |
| SMILES | O=S(=O)(N(C(=C(c1ccccc1)\C(c1ccccc1)c1ccccc1)\Cl)C)C |
| Title of publication | Synthesis of α-haloenamides via zinc halide mediated direct addition of benzhydryl halides to ynamides. |
| Authors of publication | Chen, Ling; Yu, Lian; Deng, Yuan; Cui, Yuming; Bian, Gaofeng; Cao, Jian |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 564 - 569 |
| a | 8.366 ± 0.0006 Å |
| b | 11.2874 ± 0.0008 Å |
| c | 12.1577 ± 0.0009 Å |
| α | 86.279 ± 0.002° |
| β | 71.427 ± 0.001° |
| γ | 82.812 ± 0.002° |
| Cell volume | 1079.33 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154766.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154766.cif |
| 176142 | 2016-02-05 | cif/ Updating files of 7154764, 7154765, 7154766 Original log message: Adding full bibliography for 7154764--7154766.cif. |
7154766.cif |
| 169666 | 2015-10-22 | cif/ Adding structures of 7154764, 7154765, 7154766 via cif-deposit CGI script. |
7154766.cif |
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Users of the data should acknowledge the original authors of the
structural data.